9XYX
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) T169S Mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-03-29 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.97741 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.490, 53.258, 44.704 |
| Unit cell angles | 90.00, 101.15, 90.00 |
Refinement procedure
| Resolution | 43.900 - 2.670 |
| R-factor | 0.21427 |
| Rwork | 0.212 |
| R-free | 0.26010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.916 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.120 | 2.800 |
| High resolution limit [Å] | 2.670 | 2.670 |
| Number of reflections | 7555 | 1002 |
| <I/σ(I)> | 12.9 | 2.3 |
| Completeness [%] | 99.1 | 99.7 |
| Redundancy | 3.3 | 3.3 |
| CC(1/2) | 0.995 | 0.802 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 25% PEG 3350, 0.1M Potassium/Sodium Tartrate, 0.005M Magnesium Chloride |
